propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate

C29H24ClN3O6 — CID 126311819

About propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate

propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate (PubChem CID 126311819) has the molecular formula C29H24ClN3O6 and a molecular weight of 545.98 g/mol. Its IUPAC name is propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 126311819
• Molecular Formula: C29H24ClN3O6
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.14
• IUPAC Name: propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
• SMILES: COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)OC(C)C
• InChI: InChI=1S/C29H24ClN3O6/c1-17(2)38-26(34)16-37-27-19(12-20(30)14-24(27)36-3)15-31-33-28(25-13-18-8-4-7-11-23(18)39-25)32-22-10-6-5-9-21(22)29(33)35/h4-15,17H,16H2,1-3H3
• InChIKey: NIHOWYDSADVREO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate (CID 126311819) is propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate is COc1cc(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

The InChIKey is NIHOWYDSADVREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O6/c1-17(2)38-26(34)16-37-27-19(12-20(30)14-24(27)36-3)15-31-33-28(25-13-18-8-4-7-11-23(18)39-25)32-22-10-6-5-9-21(22)29(33)35/h4-15,17H,16H2,1-3H3.

What are the key properties of propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?

propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate has a molecular weight of 545.98 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126311819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).